Bornemann Marcel, Grytsiuk Sergii, Baumeister Paul F, Dos Santos Dias Manuel, Zeller Rudolf, Lounis Samir, Blügel Stefan
Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich & JARA, 52425 Jülich, Germany.
J Phys Condens Matter. 2019 Dec 4;31(48):485801. doi: 10.1088/1361-648X/ab38a0. Epub 2019 Aug 5.
B20 compounds are the playground for various non-trivial magnetic textures such as skyrmions, which are topologically protected states. Recent measurements on B20-MnGe indicate no clear consensus on its magnetic behavior, which is characterized by the presence of either spin-spirals or three-dimensional objects interpreted to be a cubic lattice of hedgehogs and anti-hedgehogs. Utilizing a massively parallel linear scaling all-electron density functional algorithm, we find from full first-principles simulations on cells containing thousands of atoms that upon increase of the compound volume, the state with lowest energy switches across different magnetic phases: ferromagnetic, spin-spiral, hedgehog and monopole.
B20化合物是各种非平凡磁结构（如磁单极子，其为拓扑保护态）的“游乐场”。近期对B20 - MnGe的测量结果表明，对于其磁行为尚无明确的定论，其磁行为的特征是存在自旋螺旋或被解释为刺猬和反刺猬立方晶格的三维物体。利用大规模并行线性缩放全电子密度泛函算法，我们通过对包含数千个原子的晶胞进行全第一性原理模拟发现，随着化合物体积的增加，能量最低的状态会在不同磁相之间切换：铁磁相、自旋螺旋相、刺猬相和单极相。
